NaY(ErS2)4
Alexandria ALEXAlex-ID: agm004918166 · Space group: R3m (#160)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4D8_5_spg160
NaErS2 Er2S3 Y2S3
2022-07-02 12:46:55.923527
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004918166).
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}
3D Crystal Structure Rendering
Loading 3D structure…
# CIF generated by HEAS from Alexandria entry agm004918166
data_agm004918166
_cell_length_a 8.03098
_cell_length_b 8.03098
_cell_length_c 8.05837
_cell_angle_alpha 60.11239
_cell_angle_beta 60.11239
_cell_angle_gamma 60.00000
_cell_volume 368.13278
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na1 Na 0.37418 0.37418 0.87747 1.00000
Y1 Y 0.00450 0.00450 0.98651 1.00000
Er1 Er 0.62533 0.62533 0.12401 1.00000
Er2 Er 0.00457 0.48626 0.50460 1.00000
Er3 Er 0.48626 0.00457 0.50460 1.00000
Er4 Er 0.00457 0.00457 0.50460 1.00000
S1 S 0.24049 0.78292 0.73609 1.00000
S2 S 0.78292 0.24049 0.73609 1.00000
S3 S 0.24049 0.24049 0.73609 1.00000
S4 S 0.23852 0.23852 0.28445 1.00000
S5 S 0.75667 0.22677 0.25990 1.00000
S6 S 0.22677 0.75667 0.25990 1.00000
S7 S 0.75667 0.75667 0.25990 1.00000
S8 S 0.75807 0.75807 0.72579 1.00000
Get direct link